(Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one

C38H49NO4S2Si — CID 54768583

About (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one

(Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one (PubChem CID 54768583) has the molecular formula C38H49NO4S2Si and a molecular weight of 676.03 g/mol. Its IUPAC name is (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one.

Molecular Properties

• Compound Name: (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one
• PubChem CID: 54768583
• Molecular Formula: C38H49NO4S2Si
• Molecular Weight: 676.03 g/mol
• Exact Mass: 675.29
• IUPAC Name: (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one
• SMILES: CCCC[C@@H](/C=C\[C@@H](CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)OCOC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C38H49NO4S2Si/c1-6-7-19-32(43-46(38(2,3)4,34-20-13-9-14-21-34)35-22-15-10-16-23-35)24-25-33(42-29-41-5)27-36(40)39-31(28-45-37(39)44)26-30-17-11-8-12-18-30/h8-18,20-25,31-33H,6-7,19,26-29H2,1-5H3/b25-24-/t31-,32-,33-/m0/s1
• InChIKey: BTOIJMCOAOCZJM-PRIAMBPPSA-N
• XLogP: 7.53
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.03
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one?

The IUPAC name of (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one (CID 54768583) is (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one.

What is the SMILES notation for (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one?

The canonical SMILES for (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one is CCCC[C@@H](/C=C\[C@@H](CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)OCOC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one?

The InChIKey is BTOIJMCOAOCZJM-PRIAMBPPSA-N. The full InChI is InChI=1S/C38H49NO4S2Si/c1-6-7-19-32(43-46(38(2,3)4,34-20-13-9-14-21-34)35-22-15-10-16-23-35)24-25-33(42-29-41-5)27-36(40)39-31(28-45-37(39)44)26-30-17-11-8-12-18-30/h8-18,20-25,31-33H,6-7,19,26-29H2,1-5H3/b25-24-/t31-,32-,33-/m0/s1.

What are the key properties of (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one?

(Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one has a molecular weight of 676.03 g/mol, XLogP of 7.53, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one is sourced from PubChem (CID 54768583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).